sha256 stringlengths 64 64 | language stringclasses 28
values | size int32 1 491k | lines int32 1 23.2k | content stringlengths 1 200k |
|---|---|---|---|---|
ce89b409e40bfeeeea9338af519bd1d72ae059ba522caa154b8edde81bb45387 | CUDA | 64,952 | 1,500 | // Copyright (c) 2026 Rohit Jena. All rights reserved.
//
// This file is part of FireANTs, distributed under the terms of
// the FireANTs License version 1.0. A copy of the license can be found
// in the LICENSE file at the root of this repository.
//
// IMPORTANT: This code is part of FireANTs and its use, reproduct... |
4ccf5ecefa73a744143626bd9f71a4804611307b649ebfeed5f7bc32e4303f15 | CUDA | 77,456 | 2,514 | /** @file vl_tmove.cu
** @brief MEX internals of vl_tmove.m.
** @author Andrea Vedaldi
**/
/*
Copyright (C) 2016 Andrea Vedaldi.
All rights reserved.
This file is part of the VLFeat library and is made available under
the terms of the BSD license (see the COPYING file).
*/
#include "bits/mexutils.h"
#include "bit... |
39f02f7076cec5b6b5ad6e78e35f1d3218a883d1e4d228607d5db67aff3d89f4 | CUDA | 77,534 | 2,516 | /** @file vl_tmove.cu
** @brief MEX internals of vl_tmove.m.
** @author Andrea Vedaldi
**/
/*
Copyright (C) 2016 Andrea Vedaldi.
All rights reserved.
This file is part of the VLFeat library and is made available under
the terms of the BSD license (see the COPYING file).
*/
#include "bits/mexutils.h"
#include "bit... |
db0ab43113c4061cfb24b2f5bfe85b28cf953205cdfffc72deaf72855eb5f079 | CUDA | 92,931 | 1,968 | // Copyright (c) 2026 Rohit Jena. All rights reserved.
//
// This file is part of FireANTs, distributed under the terms of
// the FireANTs License version 1.0. A copy of the license can be found
// in the LICENSE file at the root of this repository.
//
// IMPORTANT: This code is part of FireANTs and its use, reproducti... |
9e2e206fd6a6f5887e95bd7d57a7beeee4881bd73eb57ca99d0fbbd54eb67571 | CUDA | 104,108 | 2,268 | /*!
* Copyright (c) 2021 Microsoft Corporation. All rights reserved.
* Licensed under the MIT License. See LICENSE file in the project root for
* license information.
* Modifications Copyright(C) 2023 Advanced Micro Devices, Inc. All rights reserved.
*/
#ifdef USE_CUDA
#include "cuda_best_split_finder.hpp"
#inc... |
8361e3ce2d1cd3cb2ddc184335329526bc4062496076525746586d5c8278a17a | Fortran | 40 | 1 | This is just a file to check branching.
|
3403df8479d8eed36251eb129f42a22766142465a718c5ba826557cef76e8522 | Fortran | 192 | 10 | subroutine impedance_init_driver(tmstps)
use f90_tools
use root_imp
implicit none
integer, intent (in) :: tmstps
call impedance_init(tmstps)
end subroutine impedance_init_driver
|
48fba928cf385d2f5e0e57785b72203de9ebc89483b0f50dbdc9a0848f1606bd | Fortran | 572 | 14 | subroutine impedance_driver(tmstps,Period,ff1,ff2,ff3,rho,mu,r_root,r_min,y_xt,Lr,Fr2,q,g,par1_in,par2_in,lrr,term_ID,Z_flag)
use f90_tools
use root_imp
implicit none
integer, intent(in) :: tmstps
real(lng), intent(in) :: Period,ff1,ff2,ff3,rho,mu,r_root,r_min,Lr,Fr2,q,g
real(lng), intent(in) :: par1... |
236c691e93ccd99836a9e72740f7a57c3d2e7a7df20c871745b78902844c4f25 | Fortran | 848 | 39 | PROGRAM MAIN
! minimalist fortran syntax testing
USE GENUTIL
USE MT19937, only : randunifcircle
IMPLICIT NONE
CHARACTER(LEN=100) :: STR
INTEGER :: INT
INTEGER :: LIST(10), ARRAY(3,3)
DOUBLE PRECISION :: LIST2(10)
INTEGER :: INDS(2)
INTEGER :: VAL, IND, c
DOUBLE PRECISION :: VALS(10000,2)
LIS... |
2be657aa956aee170892588cc77a298ab7bbc4686a6c2206413c22d454f628c8 | Fortran | 1,391 | 61 | program assign
implicit none
integer, parameter :: ng = 50*50*50
integer, dimension (ng) :: asn
double precision, dimension(ng):: gx, gy, gz
double precision:: x, y, z, xsize_half, ysize_half, zsize_half
integer :: ng_kept,ig, ig_max, cl, ik
integer :: ios
character(len=1000):: input, output
gx = 0... |
111a07ba99fb844d5009172de6b92098adfcccf4f0642d51dbe88dccada8d971 | Fortran | 3,059 | 141 | PROGRAM MAIN
! test various subroutines
USE KEYS
USE NETWORKUTIL
USE GENUTIL
IMPLICIT NONE
TYPE(NETWORK), TARGET :: NET
TYPE(NETWORK), POINTER :: NETP
NETP=>NET
CALL READKEY
! CALL TESTREDISTRIBFLOW
! CALL TESTGETFLOW
! CALL TESTMESHDYNAMICS
! CALL TESTSMALL
! CALL TESTMESH
! CALL TE... |
fa3bf38cef70c4b7c35512541867d225f61a099e547f046de83ecd5c3cb512c4 | Fortran | 4,341 | 128 | MODULE FLOWUTIL
! utilities for dealing with fluid flow within the network
USE NETWORKUTIL, ONLY : NETWORK
IMPLICIT NONE
CONTAINS
SUBROUTINE GETEDGEFLOWVELS(NETP,FLOWNODES,FLOWVELS)
! given the total flow into (positive) or out of (negative) each node
! calculate the flow velocities along the ... |
570fe94dbfb0af40e6770d45647ec004fe2e7a9e0f0686bb6f0d06f85b4a3491 | Fortran | 7,124 | 201 | PROGRAM MAIN
USE NETWORKUTIL, ONLY : NETWORK, CLEANUPNETWORK
USE KEYS, ONLY : ACTION
IMPLICIT NONE
TYPE(NETWORK), TARGET :: NET
TYPE(NETWORK), POINTER :: NETP
NETP=>NET
CALL READKEY
SELECT CASE(ACTION)
CASE('RUNDYNAMICS')
CALL RUNDYNAMICSDRIVER(NETP,ACTION)
CASE DEFAULT
PRINT*, 'Not ... |
78b1235753bb0bd9646e0a97c49ac2876336c9f39ba97d0237c9304bd5e6ed1f | Fortran | 7,722 | 194 | MODULE KEYS
! keyword parameters that are globally used in many different places in the code
IMPLICIT NONE
! -------- General program control ---------------
CHARACTER*100 :: ACTION
INTEGER :: RNGSEED
LOGICAL :: VERBOSE
! ----------------------
! Output / input
! -----------------------
CHARA... |
78a8906c0c609c3e68650adad20043c134a76c60ec37ca1065d6721d78a82c00 | Fortran | 7,783 | 322 | !**********************************************************************
! System: N3
! Functional form:
! Common name: N3
! Number of derivatives: 0
! Number of bodies: 3
! Number of electronic surfaces: 1
! Interface: Section-2
!
! References: doi 10.1063/1.4983813
!... |
efd6114d107955af0f3e39fc4620337725d581cc09ecc322f300ca19b874a8d1 | Fortran | 7,799 | 212 | ! MODULE F90_TOOLS
!***************************************************************************
!* *
!* Module: f90_tools.f90 *
!* Version: 1.0 ... |
d615bfa357827aff71fa6391c76ceb1d6ac30a4e51547870f1cd6846f87dd2cf | Fortran | 8,487 | 308 | !--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,PI=3.1415926d0,radian=PI/180.0d0
integer,parameter::nbasis=18,ndim=6,natom=4
real*8,parameter::vpes... |
00946d744fe4fb840c3060f9fbc73690d77c6774dde9249e66dc8619fd023e77 | Fortran | 8,757 | 231 | MODULE NODECONTRACTUTIL
! utilities for dealing with network contractions
USE NETWORKUTIL, ONLY : NETWORK
USE DYNSYSUTIL, ONLY : DYNSYSTEM
IMPLICIT NONE
CONTAINS
SUBROUTINE GETVELS_NODECONTRACT(DSP,NETP,PSTART,DV,FLOWSPEED)
! update velocities on mesh boundaries, assuming contracting nodes
! PSTA... |
358e07720cf0639086338759187a62dc86312c187280c5a4963f3d16cf9fc199 | Fortran | 9,153 | 262 | MODULE RESVUTIL
! utilities for dealing with many reservoirs, mesh elements in 2D
! currently, only 2-dim case set up.
TYPE RESERVOIRS
! object defining a set of interconnected reservoirs (for meshing higher dimensional domains)
! number of reservoir elements, vertices edges
INTEGER :: NR... |
764d93c9b0054bad6880a2e9bae845fabaf71d4a98a4f4aa87028af6a053d74c | Fortran | 9,864 | 434 | ! In our machines there is a powerful random number generator which appears to be
! both fast and with good statistical properties. On most machines you just need
! to compile your program with the option
!
! -ldranxor
!
! In some other machines, however, you need to include the source code dranxor.f90... |
d046ab0f7159ce5e2fcef12605bc1ba4c81b310ed2e5d5c4973cc9d1621c1e95 | Fortran | 9,914 | 322 | ! A Fortran-program for MT19937: Real number version
! Code converted using TO_F90 by Alan Miller
! Date: 1999-11-26 Time: 17:09:23
! Latest revision - 5 February 2002
! A new seed initialization routine has been added based upon the new
! C version dated 26 January 2002.
! This version assumes that integer o... |
3775de5205f7d5b82063a09eb23223b83fde9d12f9c758b80207553a35b57418 | Fortran | 10,774 | 361 | MODULE INPUTPARAMS
! various subroutines for reading input from a parameter file
IMPLICIT NONE
INTEGER, PARAMETER :: MAXLINELEN = 500 ! maximum length of an input line
! current line read in from the input file
CHARACTER(LEN=MAXLINELEN) :: CURLINE
INTEGER :: CURPOS ! current position in that line
! spec... |
4e16b0ae33a4ba192643bde534680cca39febd689598b99e7fbea7ef891df650 | Fortran | 11,493 | 411 |
!******************************************************************************
!******************************************************************************
!--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in this module
module nnparam1
impl... |
9cc69ef96641a8a19c2f81e5d2b95982b8bc4fc6b8ba529dea0b019680095712 | Fortran | 11,587 | 372 | !**********************************************************************
! System: OHBr_3App
! Functional form: permutationally invariant polynomials
! Common name: OHBr (3A")
! Number of derivatives: 1
! Number of bodies: 3
! Number... |
e313f25df4bf1d450afed974c2c8d5126f23c5aee17c42ffa9783f8259b8163f | Fortran | 11,831 | 409 | MODULE GENUTIL
! generally useful utilities
USE MT19937 ! mersenne random number generator
IMPLICIT NONE
DOUBLE PRECISION, PARAMETER :: PI = 3.141592653589793D0
CONTAINS
SUBROUTINE PRINTMAT(MAT)
! print matrix in row-column form
IMPLICIT NONE
DOUBLE PRECISION :: MAT(:,:)
INTEGER :: RC
... |
89eef0b3e9ab6f1f32ddb8719cf590db2e4619a16cb17c48283751820ea33620 | Fortran | 12,604 | 459 | !! 2020/4/21
!! NN input: PIP only considering the permutation between molecules.
!! 7-45-45-1, fitting to 16000 energies
!! SCF/CVTZ-F12 + Correlation[AE-CCSD(T)-F12a]/CBS[CVDZ-F12,CVTZ-F12]
!! BSSE has not been considered
!! 2020/6/26
!! updated: fitting using exp(-r*ita), and analytical derivatives
!! input: r O1-C1... |
34031b180e5188849e2aebd7e9290ae99ffd9345576fafa60b248201096f5f1b | Fortran | 13,478 | 444 | !=======================================================================
! The ^2A prime PES for C2N system at the MC-PDFT/AVTZ level.
!=======================================================================
subroutine pes(x,igrad,path,p,g,d)
implicit none
! number of electronic state
intege... |
c8037072461b52a5fd1b2ef55f1408db773450f219e49bb51544414da6fa724a | Fortran | 13,492 | 444 | !=======================================================================
! The ^2A doublet prime PES for C2N system at the MC-PDFT/AVTZ level.
!=======================================================================
subroutine pes(x,igrad,path,p,g,d)
implicit none
! number of electronic state
... |
0782f8ed56d924bdf0d71d8b9b1fb05c7257724cf8c6ffc5381629ede4684129 | Fortran | 14,310 | 485 | module shell
implicit none
real,parameter::total=8
integer,parameter::coff=1561
!real,parameter::alpha(4)=(/2.0,2.0,2.0,2.0/)
real*8::cof(coff),power(coff,6)
end module shell
subroutine pes_init(path)
use shell
character(len=1024), intent(in) :: path
character(len=1024) :: file_path1, file_pat... |
5554afd62085bf0efd2a4277b98ed10cbf05d7da9a3bd6c8a47133831b250770 | Fortran | 15,883 | 570 | module nnparam
implicit none
real*8,parameter::alpha=1.0d0,PI=3.1415926d0,radian=PI/180.0d0
real*8,parameter::PARA2=27.2116d0
integer,parameter::nbasis=23,ndim=6,natom=4,ndata=33435
real*8,parameter::vpesmin=-399.45863953d0
integer,parameter::ninput=22
integer nou... |
46b7c2530d8bbfa190ea69019f3923ab074059a77e77b9976ea9941ea25b205b | Fortran | 15,902 | 661 | program Dentate
! -------------------------------------------------------------
! Dentate gyrus circuit model
! Izhikevich neurons + conductance-based AMPA/NMDA/GABA synapses
! Random connectivity between 5 populations:
! 1: EC, 2: GC, 3: HIL, 4: BC, 5: MC
! External Poisson input (IP) with exponential ... |
98ec36d4bdfefd7b68f9c7b5a3a0cbccc19ddd275f2c31a1e675e540705634e2 | Fortran | 16,820 | 584 | MODULE GMRESUTIL
! subroutines for solving system of linear equations by GMRES iterative method
! Based on Saad, 2007 "Iterative Methods" book, Ch. 6, algorithm 6.9 and 6.11
IMPLICIT NONE
LOGICAL :: GMRESVERBOSE = .TRUE.
CONTAINS
SUBROUTINE RUNZGMRES(AMAT,BVEC,X0,N,GMM,NTRY,TOL,XVEC,RINFO)
! see Frayss... |
3965a4af9fa69031dabded7eea40a00ebba153d7f09972d90a9bacb7b2a323b7 | Fortran | 17,410 | 606 | !**********************************************************************
! System: NO2
! Functional form: permutationally invariant polynomials
! Common name: NO2(adiabatic quartet ground state)
! Number of derivatives: 1
! Number of bodies: 3
! N... |
c9bb291455b0d109c0471fc86040492762512acf64c9a4fd5ecc3298d6b38df0 | Fortran | 17,493 | 605 | !**********************************************************************
! System: NO2
! Functional form: permutationally invariant polynomials
! Common name: NO2(adiabatic sextet ground state)
! Number of derivatives: 1
! Number of bodies: 3
! Nu... |
c73dc61ef7521b43308ce6b132695a67fa93c79d6f19406070bb64559d5f6084 | Fortran | 17,606 | 418 | subroutine pes(x,igrad,path,p,g,d)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
! number of electronic state
integer, parameter :: nstates=1
integer, parameter :: natoms=5
integer, intent(in) :: igrad
character(len=1024), intent(in) :: path
double precision, intent(in) :: x(nato... |
bde213b9167c4cfa503e4d6fac13c85d6ca10c107f33cfa3e8791e06a390d383 | Fortran | 18,435 | 599 | !--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,PI=3.1415926d0,radian=PI/180.0d0
integer,parameter::nbasis=139,ndim=10,natom=5
real*8,parameter::vp... |
f76953ae3ad02b482d90497e04f959326f71d1ae97087332c84fe92cd4e3f91d | Fortran | 19,187 | 616 | !******************************************************************
!--> program to get potential energy for a given geometry after NN
! fitting
!--> global variables are declared in this module
module nnparam
implicit none
integer,parameter::ninput=32
integer noutput,nhid,nlayer,i... |
e1a77fbce9dd53662e99692297064975e6281f05a441ada1bd44fa9a769ebf7a | Fortran | 19,253 | 606 | !******************************************************************
!--> program to get potential energy for a given geometry after NN
! fitting
!--> global variables are declared in this module
module nnparam
implicit none
integer, parameter::ninput=22
integer noutput,nhid,nlayer,... |
94a6869a660302dbfa057f934d2dde481e93b38c8a27681ff04d09771e898dbe | Fortran | 19,551 | 444 | ! MODULE ROOT_IMP
!***************************************************************************
!* *
!* Module: root_imp.f90 *
!* Version: 1.0 ... |
3b3631b2c3e1aa93716b7a50f9e0f77cd2b24d4a9e25a1e8b47b0394d58b2511 | Fortran | 19,680 | 632 | !======================================================================
! 1A' and 1A'' PESs of ArNO at the MRCI+Q level
!======================================================================
subroutine pes(x,igrad,path,p,g,d)
implicit none
! number of electronic state
integer, parameter... |
a2f802a301cc90ee1c5d39fb738e63a0784ce22c6b4e65357cc20d2d88ccbb70 | Fortran | 19,680 | 632 | !======================================================================
! 1A' and 1A'' PESs of ArNO at the MRCI+Q level
!======================================================================
subroutine pes(x,igrad,path,p,g,d)
implicit none
! number of electronic state
integer, parameter... |
d270e6e18a9ca8a4911e917594625cda9890aa5d76026f168af3ea39f2f956e2 | Fortran | 19,809 | 678 | !**********************************************************************
! System: NO2
! Functional form: permutationally invariant polynomials
! Common name: NO2(adiabatic doublet ground state)
! Number of derivatives: 1
! Number of bodies: 3
! N... |
4912bf0f20924490db118a682ea6d02602a103d0d3d64cc8725c652acfe75471 | Fortran | 19,812 | 660 | !--> program to get potential energy for a given geometry after NN
!fitting
!--> global variables are declared in this module
module nnparam
implicit none
integer, parameter :: ninput=17
integer noutput,nhid,nlayer,ifunc,nwe,nodemax
integer nscale
integer, allocatable::... |
9de59d25b1cc2f9344508c4a9e03bf574ddf547afd9ac9341da67ec48d0bba95 | Fortran | 19,900 | 705 | ! Subroutine to generate values of the 9D PES
! N2 + HOC+ reactions
! (C)2019 Guo Group, UNM
! 2019.5.12 Qian Yao updated
module nnparam
implicit none
real*8,parameter::alpha=1.5d0,PI=3.1415926d0,radian=PI/180.0d0
integer,parameter::nbasis=167,ndim=10,natom=5
integer,p... |
4fcd7c0769ca22ffbdb72a3c8bcca0979503d7b61d7ae5ce6d55cd0f15ba1ff7 | Fortran | 22,572 | 724 | module pes_shell
implicit none
real,parameter::auang=0.5291772083d0
contains
subroutine prepot(path)
character(len=1024), intent(in) :: path
character(len=1024) :: file_path1
integer i1,m,mr
double precision dc0(0:5,0:5),dw0(0:5,0:5)
double precision coef(0:3337)
common/NC... |
c3ad4b64c1c86ab1297fa3b334b138b35a0480d0f4c8ec4d5102f1783e2c88f9 | Fortran | 25,012 | 775 | !******************************************************************
!--> program to get potential energy for a given geometry after NN
! fitting
!--> global variables are declared in this module
module nnparam
implicit none
integer,parameter :: ninput=101
integer noutput,nhid,nlaye... |
58a992b669dd0d0e947948a2f85b5a61bdf1aac18ef8597c620d7d2db59eda58 | Fortran | 26,247 | 907 | ! Subroutine to generate values of the 6D PES
! H2 + HCl --> H2 + HCl inelastic scattering reaction
! (C)2018 Guo Group, UNM
! 2019.1.20 Qian Yao updated
module nnparam
implicit none
real*8,parameter::alpha=1.5d0,PI=3.1415926d0,radian=PI/180.0d0
integer,parameter::nbasis=50,... |
8c60267f5458a396996035c1903740c267c73dd1aeb69c4fb15a0e39dfcb6241 | Fortran | 26,314 | 1,015 | module constants
implicit none
! Define the mass of different atoms
real,parameter::c_mass= 12.0000000 !21874.66
real,parameter::d_mass= 2.0135532127
real,parameter::h_mass= 1.0078250 !1837.15
real,parameter::o_mass= 15.9949146 !29156.95
real,parameter::pi=acos(-1.0)
! Define constants
real,p... |
dcf119ca15ba4da688ef461738e36a72d74cd71674377b970981f862b5525bfa | Fortran | 27,141 | 854 | !***************************************************************************
! PIP-NN PES for HCl+H2O
!***************************************************************************
!--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in th... |
9e8517977ccfcbc2f31c4a52f6f9c6654d20cee01bd46effc85161777e06d579 | Fortran | 30,513 | 1,070 | !--> program to get potential energy for a given geometry after NN
!fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,vpesmin=-176.0260035639990d0,&
& PI=3.141592653589793238d0,radian=PI/180.0d0,bohr=0.5291772d0
intege... |
cd2bf3d554dae4b8614bb7df215a565769da93db8af6e1cf83b8fffdfbf0079a | Fortran | 30,537 | 1,069 | !--> program to get potential energy for a given geometry after NN
!fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,vpesmin=-176.0260035639990d0,&
& PI=3.141592653589793238d0,radian=PI/180.0d0,bohr=0.5291772d0
intege... |
6c134c04c05fa240e692ef1d5c67d2717ef87b0394470c4fbd0293171f5c250f | Fortran | 30,892 | 925 | SUBROUTINE READKEY
! this subroutine reads in keywords from a parameter file
! it sets the various global variables defined in KEYS module
! name of the parameter file is param.* where * is a keyword argument
! if no keyword argument is supplied, the default is just a file called param
! The EXTRAPARAMFILES k... |
e1f5072af8a3e3d0d65bcee1994fafb1612719c189306bd81047ace5da6a8780 | Fortran | 31,296 | 1,142 | subroutine pes(x,igrad,path,p,g,d)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
! number of electronic state
integer, parameter :: nstates=1
integer, parameter :: natoms=4
character(len=1024), intent(in) :: path
integer, intent(in) :: igrad
double precision, intent(in) :: x(natom... |
cc4342fae3008beb4a8eba5451a9a18c8f13473d33db830627fa086411f8fdd8 | Fortran | 33,708 | 982 | MODULE DYNSYSUTIL
! utilities for defining the dynamical system we are trying to evolve
USE NETWORKUTIL, ONLY : NETWORK
USE MESHUTIL, ONLY : MESH
IMPLICIT NONE
TYPE DYNSYSTEM
INTEGER :: NFIELD=0 ! number of fields
! spatially uniform diffusion coefficient for each field
DOUBLE PRECISION, P... |
6dd53453463647179bea6049c25d0b0379821b5b1478d6c107a6f6c60a7a042a | Fortran | 35,065 | 899 | MODULE FVMDYNAMICS
! Run dynamic evolution using finite volume method
USE NETWORKUTIL, ONLY : NETWORK
USE MESHUTIL, ONLY : MESH
USE DYNSYSUTIL, ONLY : DYNSYSTEM
USE KEYS, ONLY : VERBOSE
USE GENUTIL, ONLY : PI
IMPLICIT NONE
! global variable: bad coder, no biscuit. Just for use in debugging
DOUBLE P... |
d306b07525e7ae8f53c96bd3d607f953670ab73d11aecea97582802ca70c1d0c | Fortran | 35,378 | 960 | MODULE NETWORKUTIL
! Utilities for dealing with connectivity and geometry of a network
! including defining, manipulating, input/output
USE GENUTIL, ONLY : PI
IMPLICIT NONE
TYPE NETWORK
! define a network structure (connectivity and geometry)
! dimension of the space the network is embedded i... |
c2cc459ba8c129d094d6f5981d1e6c7756f8e9d41c483ec2c9a26f70572b761e | Fortran | 35,719 | 1,170 | subroutine pes(x,igrad,p,g,d)
implicit none
! number of electronic state
integer, parameter :: nstates=1
integer, parameter :: natoms=4
integer, intent(in) :: igrad
double precision, intent(in) :: x(natoms,3)
double precision, intent(out) :: p(nstates), g(nstates,natoms,... |
e25a446acc703278bd57ef2be86a7f691e731e6d8716d7f6b29e743b2414eac6 | Fortran | 41,063 | 1,025 | subroutine pes(x,igrad,p,g,d)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
! number of electronic state
integer, parameter :: nstates=1
integer, parameter :: natoms=3
integer, intent(in) :: igrad
double precision, intent(in) :: x(natoms,3)
double precision, intent(out) :: p(nsta... |
42539f035cb976b6fa774f089633d46ccf9f6c926f28484c7104c022bcd4cabb | Fortran | 41,373 | 1,277 |
!**********************************************************************
! System: N3
! Functional form: permutation-invariant polynomials
! Common name: N3 4App (quartet A" state)
! Number of derivatives: 1
! Number of bodies: 3
! Number of elect... |
c21d5ec23dea509d77bb656524888f36b97f954e5f76178ae297817d3704c36d | Fortran | 45,912 | 1,470 | !**********************************************************************
! System: N4
! Functional form: permutation-invariant polynomials
! Common name: N4(adiabatic ground state)
! Number of derivatives: 1
! Number of bodies: 4
! Number of electr... |
3de284fd7321bdc50ebcea53e0b94f58f8e24d11522e893653292198a28128fa | Fortran | 46,818 | 1,816 | module bemsa
real*8 :: coeff(1376)
contains
function emsav(x,c) result(v)
implicit none
real*8,dimension(1:10)::x
real*8,dimension(1:1376)::c
real*8::v
! ::::::::::::::::::::
real*8,dimension(1:1376)::p
integer :: i
call bemsav(x,p)
v=0.d0
do i=1,1376
v=v+p(i)*c... |
ab24e34964584b2b85a6baa7bc160e0789a810bf4684179ee5c14996c8356002 | Fortran | 49,246 | 1,303 | MODULE MESHUTIL
! utilities for dealing with a cell-centered mesh on a network
USE NETWORKUTIL, ONLY : NETWORK
USE RESVUTIL, ONLY : RESERVOIRS
USE GENUTIL, ONLY : PI
IMPLICIT NONE
TYPE MESH
! object defining the mesh
INTEGER :: NCELL ! number of cells
INTEGER :: DIM ! dimensionality of... |
678cbdce6684c5e84ef16e564ff7ab04b632394bc53340552fbab4924d7a433c | Fortran | 59,681 | 1,660 | !**********************************************************************
! System: NO2
! Name of this surface: NO2_6Ap_MB-PIP-MEG
! Functional form: permutationally invariant polynomials
! Common name: NO2(adiabatic sextet ground state)
! Number of derivativ... |
a0b9366817e7348f724a6a421a593bbd9050d6485570d9b75fa45f568c95c7c3 | Fortran | 60,408 | 1,679 | !**********************************************************************
! System: NO2
! Name of this surface: NO2_4Ap_MB-PIP-MEG
! Functional form: permutationally invariant polynomials
! Common name: NO2(adiabatic quartet ground state)
! Number of derivati... |
de522ebcb8bcef0ff44531c612a0e9d6027de7a2291644062863d2c0d772431c | Fortran | 60,420 | 1,681 | !**********************************************************************
! System: NO2
! Name of this surface: NO2_2Ap_MB-PIP-MEG
! Functional form: permutationally invariant polynomials
! Common name: NO2(adiabatic doublet ground state)
! Number of derivati... |
36dee8f129a5bf3f22ad8bf018d642d372c50aa073f32b03223dc56a326f0d12 | Fortran | 61,032 | 2,006 | ! EFK: downloaded on 3/8/2016 from https://raw.githubusercontent.com/ghb24/LRDMET/master/src/zgmres.F90
!
! Copyright (C) CERFACS 1998
!
! SOFTWARE LICENSE AGREEMENT NOTICE - THIS SOFTWARE IS BEING PROVIDED TO
! YOU BY CERFACS UNDER THE FOLLOWING LICENSE. BY DOWN-LOADING, INSTALLING
! AND/OR USING THE SOFTWARE YOU ... |
0088aa54bdc800c354440006c5abd7effebbab9c948587cf72822ea5435ebdf7 | Fortran | 61,138 | 2,006 | ! EFK: downloaded on 3/8/2016 from https://raw.githubusercontent.com/ghb24/LRDMET/master/src/zgmres.F90
!
! Copyright (C) CERFACS 1998
!
! SOFTWARE LICENSE AGREEMENT NOTICE - THIS SOFTWARE IS BEING PROVIDED TO
! YOU BY CERFACS UNDER THE FOLLOWING LICENSE. BY DOWN-LOADING, INSTALLING
! AND/OR USING THE SOFTWARE YOU ... |
ccfece99d0e733517f9f7585c8065b6a345f11da32c842034624d5848eb09802 | Fortran | 67,212 | 1,988 | module zmasses
implicit none
double precision :: zmass1, zmass2
end module
! subroutine prepot(newmasses)
subroutine pot(rvp,evp,dvp)
use zmasses
implicit none
double precision, intent(in) :: rvp(3)
double precision, intent(out) :: evp, dvp(3)
intege... |
ce8dd6685a3e1d5c84b72182e78351576d001468aaed94f7ae21fbfb9042a7bf | Fortran | 84,549 | 2,094 | !**********************************************************************
! System: N4
! Functional form: permutation-invariant polynomials
! Common name: N4(adiabatic ground state)
! Number of derivatives: 1
! Number of bodies: 4
! Number of electr... |
f32c0a5705bee03816f12851d5fb820080df53d912bc15776d12d67e4a7e55f2 | Fortran | 94,739 | 2,481 | !**********************************************************************
! System: N4
! Name of this surface: N4_1A_MB-PIP-MEG3
! Functional form: permutation-invariant polynomials
! Common name: N4(adiabatic ground state)
! Number of derivatives: 1
! ... |
4db0fcfd094b85c64ddf4c2d12f427c824061b7d828bda4763738c8ba33af36c | Fortran | 106,032 | 2,340 | !***********************************************************************
!.... Subroutine to obtain potential energy and gradient from a fit to
!.... the ab initio data
!
!.... The long range interaction is added. The transition is between
!.... 13 and 14 Bohr and in order to making it smoother, a switching
!.... funct... |
a2a12af8685cb75f54f56ae2972dc26bce4d7579cc3f653a8873591c4fb7f3f0 | Fortran | 106,113 | 3,440 | !**************************************************************************!
! PIP-NN PES for N2OC2H2 !
!**************************************************************************!
!******************************************************************************
!--> pr... |
ec2320df065fac4ed25f25fe12db45cf5817a35a5505169d244324bde0871744 | Fortran | 107,538 | 3,566 | !--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,PI=3.1415926d0,radian=PI/180.0d0
integer,parameter::nbasis=1105,ndim=21,natom=7
real*8,parameter::v... |
dafbae42a36c902eed544ba441b56f45e4aa0187e4b908982facd2779935013e | Fortran | 107,552 | 3,567 | !--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,PI=3.1415926d0,radian=PI/180.0d0
integer,parameter::nbasis=1105,ndim=21,natom=7
real*8,parameter::v... |
52fe83980769c836a401c5f3d0e983d301110db31b33a62576443e0701fd1133 | Fortran | 164,270 | 5,073 | !*****************************************************************
! Shaohong L. Li, Oct. 2016
!
! Reference for this potential energy surface:
! "Full-dimensional ground- and excited-state potential energy
! surfaces and state couplings for photodissociation of
! thioanisole"
! by Shaohong L. ... |
d0c06ad3dea58869077184d4ece09c985d8c2254d334441545a1e8eb89fec504 | Fortran | 164,654 | 5,088 | !*****************************************************************
! Shaohong L. Li, Oct. 2016
!
! Reference for this potential energy surface:
! "Full-dimensional ground- and excited-state potential energy
! surfaces and state couplings for photodissociation of
! thioanisole"
! by Shaohong L. ... |
bd80610a98d4b1d68aa88d76f07af2e922f6566a8338c6c74f75030963760e64 | Fortran | 167,748 | 5,150 | !**********************************************************************
! System: C7H8S
! Functional form: Anchor-Points Reactive Potential (APRP) (3x3 diabatic fit)
! Common name: PhSCH3 S-2.2 (Coupled PESs, Surface set S-2.2)
! Number of derivatives: 1
! Nu... |
ee184aa43af651dacea87555bb9f3243e200f61b977e4f14357edadd52744368 | Fortran | 167,825 | 5,151 | !**********************************************************************
! System: C7H8S
! Functional form: Anchor-Points Reactive Potential (APRP) (3x3 diabatic fit)
! Common name: PhSCH3 III (Coupled PESs, Surface set III)
! Number of derivatives: 1
! Number... |
0965b982353880089e3cc3252c932d9b7cdcc4f71b02ae34de5e1de3affc9bb4 | Fortran | 168,130 | 5,163 | !**********************************************************************
! System: C7H8S
! Functional form: Anchor-Points Reactive Potential (APRP) (3x3 diabatic fit)
! Common name: PhSCH3 S-2.2 (Coupled PESs, Surface set S-2.2)
! Number of derivatives: 1
! Nu... |
d083648f5c37d7b0ea486d597ad25cf9b8e8ed58a05a22bf117444cc8568d10e | Fortran | 168,207 | 5,164 | !**********************************************************************
! System: C7H8S
! Functional form: Anchor-Points Reactive Potential (APRP) (3x3 diabatic fit)
! Common name: PhSCH3 III (Coupled PESs, Surface set III)
! Number of derivatives: 1
! Number... |
0a0efff04da22559e481814c16385562a301f7b4fb8ca643da5385c1d34d68eb | Fortran | 189,337 | 5,856 | !*****************************************************************
! Linyao Zhang, July, 2019
!*****************************************************************
! Version: v1
! System: C6H5SH
! Functional form: Anchor-Points Reactive Potential (APRP)
! ... |
075e568b3a8b6474a32a64127ae7ce25daff5c98416b03b1d3e66306c2da4260 | Fortran | 190,463 | 5,897 | !*****************************************************************
! Linyao Zhang, July, 2019
!*****************************************************************
! Version: v1
! System: C6H5SH
! Functional form: Anchor-Points Reactive Potential (APRP)
! ... |
6630daa0e7f7084b7de713a3ce4e7f67ba31fbc68cc7b9ae5d8dd558380ea9ae | Fortran | 200,000 | 7,346 | module basis
implicit none
contains
function emsav(x,c) result(v)
implicit none
real,dimension(1:66)::x
real,dimension(0:8039)::c
real::v
! ::::::::::::::::::::
real,dimension(0:8039)::p
call bemsav(x,p)
v = dot_product(p,c)
return
end function emsav
subroutine bemsav... |
723869dd8df58055426869ea6c45c9c29f4e10454eb972b6464acf91e01557c4 | Fortran | 200,000 | 5,041 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2023a (14 quintet A' states)
! Number of der... |
7e321af418bbc68ac8301c7d37ab7bc4740bec9cb2483d61bd3795a6732c1bff | Fortran | 200,000 | 4,902 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2023 (14 quintet A' states)
! Number of... |
97929eac01312c3c90574c2e8adfe748cd8eec68899fb596ddc59b4e05c16bc1 | Fortran | 200,000 | 5,738 | module bemsa
real*8 :: coeff(5809)
contains
subroutine evmono(x,m)
implicit none
real*8,dimension(1:55),intent(in)::x
real*8,dimension(1:16422),intent(out)::m
!::::::::::::::::::::
m( 1)= x(55)
m( 2)= x(54)
m( 3)= x(53)
m( 4)= x(52)
m... |
9aa1b86f0a9d4fe970b8a5274bc5f395fe9550c186628acfbdba8b082146b6e7 | Fortran | 200,000 | 6,056 | subroutine aaaaaa ( ver )
!*****************************************************************************80
!
!! AAAAAA is the SLATEC Common Mathematical Library disclaimer and version.
!
!***LIBRARY SLATEC
!***CATEGORY Z
!***TYPE ALL (AAAAAA-A)
!***KEYWORDS DISCLAIMER, DOCUMENTATION, VERSION
!***AUTHOR SLATE... |
a0f4b4df2186c6568db01ba6cd55b7a8f54f9268ca3e25369660bd4f1b691fb1 | Fortran | 200,000 | 5,010 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2022 (14 quintet A' states)
! Number of der... |
a5bf726fa7712537b2de55c14e321b79c733ba45954fceca933473307994234f | Fortran | 200,000 | 5,026 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2023a (14 quintet A' states)
! Number of der... |
c03e3c8aa941891570de4b8273f548c54cffb64e91e48f5a2f0aecaf9cdf5bf0 | Fortran | 200,000 | 5,039 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2023a (14 quintet A' states)
! Number of der... |
d7dd01edd292602d3097275930442f9c40da9d4e2ef41fb1e78d84d16928e245 | Fortran | 200,000 | 5,046 | !****************************************************************
! System: N2O
! This potential is for 11 adiabatic states in the singlet A'' manifold.
! The adiabatic states are obtained by diagonalization of a CPEM.
! It was finalized on 11/24/2025
! The ground-state diatomic potential ... |
e781c85b711fb43715c586e6671eada833f838d18b3cd545faec6f9770abe86e | Fortran | 200,000 | 4,836 | !--> program to get potential energy for a given geometry after NN fitting
!--> global variables are declared in this module
module nnparam
implicit none
real*8,parameter::alpha=1.0d0,vpesmin=-536.01052952d0,&
&vpescut=5.0d0,&
&PI=3.141592653589793238d0,radian=PI/180.0d0,bohr=0.5291... |
f26386e3ff5185af3197886d0115b1e0392df984dad3109fc23bb7adf7278b25 | Fortran | 200,000 | 5,016 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2022 (14 quintet A' states)
! Number of der... |
f884696c8f64373f5b60788f6244623cbe4c6b8df5f1507830fd96265581e80e | Fortran | 200,000 | 5,022 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2023a (14 quintet A' states)
! Number of der... |
fa941ee78ff8a75c9d0a6039ade4e0417830c62e72d1db71c07e69812649a36b | Fortran | 200,000 | 4,906 | !***********************************************************************
! System: O3
! Functional form: permutation restrained diabatization by
! deep neural network
! Common name: O3_14_3Ap_2023 (14 quintet A' states)
! Number of... |
fd0d65439d7e8676ac8ec3b6628be0927673ccdf25287485319e46a4f27f177e | Fortran | 200,000 | 7,345 | module pes_shell
real*8::coeff(1:8040) ! change to number of coefficients
! (size of c in bemsa.f90)
save coeff
contains
function emsav(x,c) result(v)
implicit none
real*8,dimension(1:66)::x
real*8,dimension(0:8039)::c
real*8::v
! ::::::::::::::::::::
real*8,dim... |
fe3bfad9f9f2ccf8548454b3046c6bb7846f278ac6cfe3ab0464389c010a69d8 | Fortran | 200,000 | 5,093 | !****************************************************************
! System: N2O
! This potential is for 11 adiabatic states in the singlet A'' manifold.
! The adiabatic states are obtained by diagonalization of a CPEM.
! It was finalized on 11/24/2025
! The ground-state diatomic potential ... |
106068b42822d1cccee7cb16d0f5dadfd0940ce0cf423059ac610886b348faeb | Fortran | 200,001 | 4,947 |
!**********************************************************************
! System: N2O2
! Functional form: permutationally invariant polynomials
! Common name: N2O2(adiabatic triplet ground state)
! Number of derivatives: 1
! Number of bodies: 4
! ... |
1eb8278ee0e6d32200481e3b5d545bc6df05afe419eed8518d0d2734e1e2350a | Fortran | 200,002 | 5,215 |
!**********************************************************************
! System: N2O (lowest 3A" state)
! Functional form: permutationally invariant polynomials
! Common name: N2O-3App (adiabatic triplet ground
! state)
! Number of derivatives: 1
! Numbe... |
f36149238fd73604085cb5e72a4c7578d194866b737beb6235cb19e66145e04f | Fortran | 200,002 | 6,136 | !**********************************************************************
! System: N2O2
! Name of this surface: N2O2_3A_MB-PIP-MEG2
! Functional form: permutationally invariant polynomials
! Common name: N2O2(adiabatic triplet ground state)
! Number of deri... |
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